1-methyl-N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 358910
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(CC(C)C)cc3)CC2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccnn1C)C
• InChI: InChI=1S/C25H36N4O2/c1-19(2)16-20-4-6-21(7-5-20)18-29-14-11-25(12-15-29)10-8-22(31-25)17-26-24(30)23-9-13-27-28(23)3/h4-7,9,13,19,22H,8,10-12,14-18H2,1-3H3,(H,26,30)
• InChIKey: ZEZMMYIKNQHIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyrazole-3-carboxamide
• 别名: N-{[8-(4-isobutylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2159923
• LogD (pH = 7.4): 1.9444689
• Log P: 3.1786382
• 摩尔折射率: 135.8138 cm^3
• 极化性: 47.79405 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6